[6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone

C23H23F2IN5O3P — CID 178095247

IUPAC[6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone
SMILESCn1cc(C(=O)N2CCOCC2c2cccc(OC(F)F)c2)c2ccc(C(=C/N)/C=N/PI)nc21
InChIInChI=1S/C23H23F2IN5O3P/c1-30-12-18(17-5-6-19(29-21(17)30)15(10-27)11-28-35-26)22(32)31-7-8-33-13-20(31)14-3-2-4-16(9-14)34-23(24)25/h2-6,9-12,20,23,35H,7-8,13,27H2,1H3/b15-10+,28-11+
InChIKeyGTPKLORYOBBIHJ-NUPBQMFQSA-N
MW613.34 g/mol
LogP4.70
Rot. Bonds7

About [6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone

[6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone (PubChem CID 178095247) has the molecular formula C23H23F2IN5O3P and a molecular weight of 613.34 g/mol. Its IUPAC name is [6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name[6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone
PubChem CID178095247
Molecular FormulaC23H23F2IN5O3P
Molecular Weight613.34 g/mol
Exact Mass613.06
IUPAC Name[6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone
SMILESCn1cc(C(=O)N2CCOCC2c2cccc(OC(F)F)c2)c2ccc(C(=C/N)/C=N/PI)nc21
InChIInChI=1S/C23H23F2IN5O3P/c1-30-12-18(17-5-6-19(29-21(17)30)15(10-27)11-28-35-26)22(32)31-7-8-33-13-20(31)14-3-2-4-16(9-14)34-23(24)25/h2-6,9-12,20,23,35H,7-8,13,27H2,1H3/b15-10+,28-11+
InChIKeyGTPKLORYOBBIHJ-NUPBQMFQSA-N
XLogP4.70
TPSA94.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.34
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone;ethane
CID 178095246
[(3S)-3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 178094971
[(3S)-3-(2-fluorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 178095297
[3-(3-methoxyphenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 178094970
(4-amino-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(3R)-3-[4-(difluoromethoxy)phenyl]morpholin-4-yl]methanone
CID 164798559
[(3S)-3-(3-chlorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanone
CID 178095065
[3-(3-chlorophenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 178095431
(6-chloro-1-methylpyrrolo[2,3-b]pyridin-2-yl)-[(3S)-3-(3-chlorophenyl)morpholin-4-yl]methanone
CID 178095394
(6-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-[(3S)-3-(3-methoxyphenyl)morpholin-4-yl]methanone
CID 178094981
(4-amino-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl)-[(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]morpholin-4-yl]methanone
CID 164798492
(1-methylindol-3-yl)-[3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]methanone
CID 131653318
[(3S)-3-phenylmorpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-indol-3-yl]methanone
CID 178095206

Frequently Asked Questions

What is the IUPAC name of [6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone?
The IUPAC name of [6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone (CID 178095247) is [6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone.
What is the SMILES notation for [6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone?
The canonical SMILES for [6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone is Cn1cc(C(=O)N2CCOCC2c2cccc(OC(F)F)c2)c2ccc(C(=C/N)/C=N/PI)nc21.
What is the InChIKey of [6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone?
The InChIKey is GTPKLORYOBBIHJ-NUPBQMFQSA-N. The full InChI is InChI=1S/C23H23F2IN5O3P/c1-30-12-18(17-5-6-19(29-21(17)30)15(10-27)11-28-35-26)22(32)31-7-8-33-13-20(31)14-3-2-4-16(9-14)34-23(24)25/h2-6,9-12,20,23,35H,7-8,13,27H2,1H3/b15-10+,28-11+.
What are the key properties of [6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone?
[6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone has a molecular weight of 613.34 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone is sourced from PubChem (CID 178095247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).